GENERAL INFO

Title: 000252667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22ClN3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1284.12534462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0157 0.6652 -1.1082 6.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7653 -129.8461 -132.9911 -3.6797 0.6011 -1.3801

JOB |

Energies

Energy Value Units
SCF Done: -1284.12530477 Eh
Zero-point correction 0.358311 Eh
Thermal correction to Energy 0.378508 Eh
Thermal correction to Enthalpy 0.379452 Eh
Thermal correction to Gibbs Free Energy 0.308428 Eh
Sum of electronic and zero-point Energies -1283.766994 Eh
Sum of electronic and thermal Energies -1283.746797 Eh
Sum of electronic and thermal Enthalpies -1283.745853 Eh
Sum of electronic and thermal Free Energies -1283.816877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9604 -0.9895 1.1663 6.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5270 -129.8510 -132.8862 1.9265 -0.7768 -1.3079

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